methyl 4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate

C13H11NO3S2 — CID 2252369

IUPACmethyl 4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2/SC(=S)N(C)C2=O)cc1
InChIInChI=1S/C13H11NO3S2/c1-14-11(15)10(19-13(14)18)7-8-3-5-9(6-4-8)12(16)17-2/h3-7H,1-2H3/b10-7+
InChIKeyTYCJVBWFKORJAZ-JXMROGBWSA-N
MW293.37 g/mol
LogP2.30
Rot. Bonds2

About methyl 4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate

methyl 4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate (PubChem CID 2252369) has the molecular formula C13H11NO3S2 and a molecular weight of 293.37 g/mol. Its IUPAC name is methyl 4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
PubChem CID2252369
Molecular FormulaC13H11NO3S2
Molecular Weight293.37 g/mol
Exact Mass293.02
IUPAC Namemethyl 4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2/SC(=S)N(C)C2=O)cc1
InChIInChI=1S/C13H11NO3S2/c1-14-11(15)10(19-13(14)18)7-8-3-5-9(6-4-8)12(16)17-2/h3-7H,1-2H3/b10-7+
InChIKeyTYCJVBWFKORJAZ-JXMROGBWSA-N
XLogP2.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate?
The IUPAC name of methyl 4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate (CID 2252369) is methyl 4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate?
The canonical SMILES for methyl 4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate is COC(=O)c1ccc(/C=C2/SC(=S)N(C)C2=O)cc1.
What is the InChIKey of methyl 4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate?
The InChIKey is TYCJVBWFKORJAZ-JXMROGBWSA-N. The full InChI is InChI=1S/C13H11NO3S2/c1-14-11(15)10(19-13(14)18)7-8-3-5-9(6-4-8)12(16)17-2/h3-7H,1-2H3/b10-7+.
What are the key properties of methyl 4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate?
methyl 4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate has a molecular weight of 293.37 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate is sourced from PubChem (CID 2252369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).